data_bmse000648 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000648 _Entry.Title rosmarinic_acid _Entry.Version_type update _Entry.Submission_date 2009-10-23 _Entry.Accession_date 2009-10-23 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2009-10-23 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.7 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000648 _Entry.BMRB_internal_directory_name rosmarinic_acid loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000648 2 Mark Anderson E. bmse000648 3 John Markley L. bmse000648 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics 'Madison Metabolomics Consortium' MMC bmse000648 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000648 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 18 bmse000648 '1H chemical shifts' 11 bmse000648 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2009-10-23 2009-10-23 original BMRB 'Original spectra from MMC' bmse000648 2 2009-11-30 2009-10-23 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000648 3 2010-01-15 2009-10-23 update Author 'updated peak lists with new referencing' bmse000648 4 2010-11-12 2009-10-23 update BMRB 'Reset sweep widths to those found in parameter files' bmse000648 5 2010-11-12 2009-10-23 update BMRB 'Updated chem comp Paramagnetic and Aromatic' bmse000648 6 2011-03-04 2009-10-23 update BMRB 'Fixed peak list ID issue' bmse000648 7 2011-04-04 2009-10-23 update BMRB 'Added Provenance tag to chem_comp' bmse000648 8 2011-04-11 2009-10-23 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000648 9 2011-09-09 2009-10-23 update BMRB 'Brought up to date with latest Dictionary' bmse000648 10 2011-12-14 2009-10-23 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000648 11 2011-12-16 2009-10-23 update BMRB 'Standardized solvent' bmse000648 12 2012-09-13 2009-10-23 update BMRB 'Added PubChem SID 111677787 to database loop' bmse000648 13 2012-10-17 2009-10-23 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000648 14 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000648 15 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000648 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000648 _Citation.ID 1 _Citation.Class 'reference citation' _Citation.PubMed_ID 17170002 _Citation.Title 'Database resources of the National Center for Biotechnology Information.' _Citation.Status published _Citation.Type internet _Citation.WWW_URL http://pubchem.ncbi.nlm.nih.gov/ _Citation.Year 2006 loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Entry_ID _Citation_author.Citation_ID 1 D. Wheeler D. L. bmse000648 1 2 T. Barrett T. ? bmse000648 1 3 D. Benson D. A. bmse000648 1 4 S. Bryant S. H. bmse000648 1 5 K. Canese K. ? bmse000648 1 6 V. Chetvenin V. ? bmse000648 1 7 D. Church D. M. bmse000648 1 8 M. DiCuccio M. ? bmse000648 1 9 R. Edgar R. ? bmse000648 1 10 S. Federhen S. ? bmse000648 1 11 L. Geer L. Y. bmse000648 1 12 W. Helmberg W. ? bmse000648 1 13 Y. Kapustin Y. ? bmse000648 1 14 D. Kenton D. L. bmse000648 1 15 O. Khovayko O. ? bmse000648 1 16 D. Lipman D. J. bmse000648 1 17 T. Madden T. L. bmse000648 1 18 D. Maglott D. R. bmse000648 1 19 J. Ostell J. ? bmse000648 1 20 K. Pruitt K. D. bmse000648 1 21 G. Schuler G. D. bmse000648 1 22 L. Schriml L. M. bmse000648 1 23 E. Sequeira E. ? bmse000648 1 24 S. Sherry S. T. bmse000648 1 25 K. Sirotkin K. ? bmse000648 1 26 A. Souvorov A. ? bmse000648 1 27 G. Starchenko G. ? bmse000648 1 28 T. Suzek T. O. bmse000648 1 29 R. Tatusov R. ? bmse000648 1 30 T. Tatusova T. A. bmse000648 1 31 L. Bagner L. ? bmse000648 1 32 E. Yaschenko E. ? bmse000648 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000648 _Assembly.ID 1 _Assembly.Name 'rosmarinic acid' _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Non_standard_bonds no _Assembly.Paramagnetic no _Assembly.Thiol_state 'not reported' loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'rosmarinic acid' 1 $rosmarinic-acid yes native no no bmse000648 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_rosmarinic-acid _Entity.Sf_category entity _Entity.Sf_framecode rosmarinic-acid _Entity.Entry_ID bmse000648 _Entity.ID 1 _Entity.Name 'rosmarinic acid' _Entity.Type non-polymer _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Paramagnetic no _Entity.Thiol_state 'not reported' loop_ _Entity_comp_index.ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 $chem_comp_1 bmse000648 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID bmse000648 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $rosmarinic-acid n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000648 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID bmse000648 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Production_method _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $rosmarinic-acid 'chemical synthesis' bmse000648 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000648 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 'rosmarinic acid' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000648 _Chem_comp.InChI_code InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C18 H16 O8' _Chem_comp.Formula_weight 360.31484 _Chem_comp.Formula_mono_iso_wt_nat 360.0845174904 _Chem_comp.Formula_mono_iso_wt_13C 378.1449045708 _Chem_comp.Formula_mono_iso_wt_15N 360.0845174904 _Chem_comp.Formula_mono_iso_wt_13C_15N 378.1449045708 _Chem_comp.Image_file_name bmse000648.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000648.mol _Chem_comp.Struct_file_format mol loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID '(R)-O-(3,4-Dihydroxycinnamoyl)-3-(3,4- dihydroxyphenyl)lactic acid' synonym bmse000648 1 '3,4-Dihydroxycinnamic acid (R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethyl ester' synonym bmse000648 1 'Rosmarinic acid' synonym bmse000648 1 '(2R)-3-(3,4-dihydroxyphenyl)-2-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propanoic acid' synonym bmse000648 1 '(R)-rosmarinic acid' synonym bmse000648 1 stop_ loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ; InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1 ; INCHI na na bmse000648 1 InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1 INCHI ALATIS 3.003 bmse000648 1 stop_ loop_ _Chem_comp_systematic_name.Name _Chem_comp_systematic_name.Naming_system _Chem_comp_systematic_name.Entry_ID _Chem_comp_systematic_name.Comp_ID '(2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoic acid' PUBCHEM_IUPAC_NAME bmse000648 1 '(2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)acryloyl]oxy-propionic acid' PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000648 1 '(2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-propanoic acid' PUBCHEM_IUPAC_OPENEYE_NAME bmse000648 1 '(2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)-1-oxoallyloxy]propanoic acid' PUBCHEM_IUPAC_CAS_NAME bmse000648 1 '(2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-propanoic acid' PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000648 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O bmse000648 1 isomeric C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O bmse000648 1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID O26 O 6.0010 0.2500 1 bmse000648 1 O24 O 4.2690 1.2500 2 bmse000648 1 O22 O 8.5991 4.7500 3 bmse000648 1 O20 O 6.8671 5.7500 4 bmse000648 1 O25 O 5.1350 2.7500 5 bmse000648 1 O23 O 4.2690 0.2500 6 bmse000648 1 O21 O 2.5369 -4.7500 7 bmse000648 1 O19 O 4.2690 -5.7500 8 bmse000648 1 C9 C 6.8671 1.7500 9 bmse000648 1 C16 C 6.0010 1.2500 10 bmse000648 1 C11 C 6.8671 2.7500 11 bmse000648 1 C8 C 7.7331 3.2500 12 bmse000648 1 C2 C 6.0010 3.2500 13 bmse000648 1 C18 C 5.1350 1.7500 14 bmse000648 1 C15 C 7.7331 4.2500 15 bmse000648 1 C5 C 6.0010 4.2500 16 bmse000648 1 C13 C 6.8671 4.7500 17 bmse000648 1 C17 C 5.1350 -0.2500 18 bmse000648 1 C10 C 4.2690 -2.7500 19 bmse000648 1 C6 C 5.1350 -1.2500 20 bmse000648 1 C3 C 4.2690 -1.7500 21 bmse000648 1 C7 C 3.4030 -3.2500 22 bmse000648 1 C1 C 5.1350 -3.2500 23 bmse000648 1 C14 C 3.4030 -4.2500 24 bmse000648 1 C4 C 5.1350 -4.2500 25 bmse000648 1 C12 C 4.2690 -4.7500 26 bmse000648 1 H35 H 7.0791 1.1674 27 bmse000648 1 H36 H 7.4776 1.8577 28 bmse000648 1 H37 H 6.5380 0.9400 29 bmse000648 1 H34 H 8.2700 2.9400 30 bmse000648 1 H28 H 5.4641 2.9400 31 bmse000648 1 H31 H 5.4641 4.5600 32 bmse000648 1 H32 H 5.6719 -1.5600 33 bmse000648 1 H29 H 3.7321 -1.4400 34 bmse000648 1 H33 H 2.8660 -2.9400 35 bmse000648 1 H27 H 5.6719 -2.9400 36 bmse000648 1 H30 H 5.6719 -4.5600 37 bmse000648 1 H42 H 3.7321 1.5600 38 bmse000648 1 H41 H 9.1360 4.4400 39 bmse000648 1 H39 H 6.3301 6.0600 40 bmse000648 1 H40 H 2.0000 -4.4400 41 bmse000648 1 H38 H 4.8059 -6.0600 42 bmse000648 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O26 O1 BMRB bmse000648 1 O24 O2 BMRB bmse000648 1 O22 O3 BMRB bmse000648 1 O20 O4 BMRB bmse000648 1 O25 O5 BMRB bmse000648 1 O23 O6 BMRB bmse000648 1 O21 O7 BMRB bmse000648 1 O19 O8 BMRB bmse000648 1 C9 C9 BMRB bmse000648 1 C16 C10 BMRB bmse000648 1 C11 C11 BMRB bmse000648 1 C8 C12 BMRB bmse000648 1 C2 C13 BMRB bmse000648 1 C18 C14 BMRB bmse000648 1 C15 C15 BMRB bmse000648 1 C5 C16 BMRB bmse000648 1 C13 C17 BMRB bmse000648 1 C17 C18 BMRB bmse000648 1 C10 C19 BMRB bmse000648 1 C6 C20 BMRB bmse000648 1 C3 C21 BMRB bmse000648 1 C7 C22 BMRB bmse000648 1 C1 C23 BMRB bmse000648 1 C14 C24 BMRB bmse000648 1 C4 C25 BMRB bmse000648 1 C12 C26 BMRB bmse000648 1 H35 H27 BMRB bmse000648 1 H36 H28 BMRB bmse000648 1 H37 H29 BMRB bmse000648 1 H34 H30 BMRB bmse000648 1 H28 H31 BMRB bmse000648 1 H31 H32 BMRB bmse000648 1 H32 H33 BMRB bmse000648 1 H29 H34 BMRB bmse000648 1 H33 H35 BMRB bmse000648 1 H27 H36 BMRB bmse000648 1 H30 H37 BMRB bmse000648 1 H42 H38 BMRB bmse000648 1 H41 H39 BMRB bmse000648 1 H39 H40 BMRB bmse000648 1 H40 H41 BMRB bmse000648 1 H38 H42 BMRB bmse000648 1 O26 O26 ALATIS bmse000648 1 O24 O24 ALATIS bmse000648 1 O22 O22 ALATIS bmse000648 1 O20 O20 ALATIS bmse000648 1 O25 O25 ALATIS bmse000648 1 O23 O23 ALATIS bmse000648 1 O21 O21 ALATIS bmse000648 1 O19 O19 ALATIS bmse000648 1 C9 C9 ALATIS bmse000648 1 C16 C16 ALATIS bmse000648 1 C11 C11 ALATIS bmse000648 1 C8 C8 ALATIS bmse000648 1 C2 C2 ALATIS bmse000648 1 C18 C18 ALATIS bmse000648 1 C15 C15 ALATIS bmse000648 1 C5 C5 ALATIS bmse000648 1 C13 C13 ALATIS bmse000648 1 C17 C17 ALATIS bmse000648 1 C10 C10 ALATIS bmse000648 1 C6 C6 ALATIS bmse000648 1 C3 C3 ALATIS bmse000648 1 C7 C7 ALATIS bmse000648 1 C1 C1 ALATIS bmse000648 1 C14 C14 ALATIS bmse000648 1 C4 C4 ALATIS bmse000648 1 C12 C12 ALATIS bmse000648 1 H35 H35 ALATIS bmse000648 1 H36 H36 ALATIS bmse000648 1 H37 H37 ALATIS bmse000648 1 H34 H34 ALATIS bmse000648 1 H28 H28 ALATIS bmse000648 1 H31 H31 ALATIS bmse000648 1 H32 H32 ALATIS bmse000648 1 H29 H29 ALATIS bmse000648 1 H33 H33 ALATIS bmse000648 1 H27 H27 ALATIS bmse000648 1 H30 H30 ALATIS bmse000648 1 H42 H42 ALATIS bmse000648 1 H41 H41 ALATIS bmse000648 1 H39 H39 ALATIS bmse000648 1 H40 H40 ALATIS bmse000648 1 H38 H38 ALATIS bmse000648 1 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING C16 O26 bmse000648 1 2 covalent SING O26 C17 bmse000648 1 3 covalent SING O24 C18 bmse000648 1 4 covalent SING O24 H42 bmse000648 1 5 covalent SING O22 C15 bmse000648 1 6 covalent SING O22 H41 bmse000648 1 7 covalent SING O20 C13 bmse000648 1 8 covalent SING O20 H39 bmse000648 1 9 covalent DOUB O25 C18 bmse000648 1 10 covalent DOUB O23 C17 bmse000648 1 11 covalent SING O21 C14 bmse000648 1 12 covalent SING O21 H40 bmse000648 1 13 covalent SING O19 C12 bmse000648 1 14 covalent SING O19 H38 bmse000648 1 15 covalent SING C9 C16 bmse000648 1 16 covalent SING C9 C11 bmse000648 1 17 covalent SING C9 H35 bmse000648 1 18 covalent SING C9 H36 bmse000648 1 19 covalent SING C16 C18 bmse000648 1 20 covalent SING C16 H37 bmse000648 1 21 covalent DOUB C11 C8 bmse000648 1 22 covalent SING C11 C2 bmse000648 1 23 covalent SING C8 C15 bmse000648 1 24 covalent SING C8 H34 bmse000648 1 25 covalent DOUB C2 C5 bmse000648 1 26 covalent SING C2 H28 bmse000648 1 27 covalent DOUB C15 C13 bmse000648 1 28 covalent SING C5 C13 bmse000648 1 29 covalent SING C5 H31 bmse000648 1 30 covalent SING C17 C6 bmse000648 1 31 covalent SING C10 C3 bmse000648 1 32 covalent DOUB C10 C7 bmse000648 1 33 covalent SING C10 C1 bmse000648 1 34 covalent DOUB C6 C3 bmse000648 1 35 covalent SING C6 H32 bmse000648 1 36 covalent SING C3 H29 bmse000648 1 37 covalent SING C7 C14 bmse000648 1 38 covalent SING C7 H33 bmse000648 1 39 covalent DOUB C1 C4 bmse000648 1 40 covalent SING C1 H27 bmse000648 1 41 covalent DOUB C14 C12 bmse000648 1 42 covalent SING C4 C12 bmse000648 1 43 covalent SING C4 H30 bmse000648 1 stop_ loop_ _Chem_comp_db_link.Author_supplied _Chem_comp_db_link.Database_code _Chem_comp_db_link.Accession_code _Chem_comp_db_link.Accession_code_type _Chem_comp_db_link.Entry_mol_name _Chem_comp_db_link.Entry_relation_type _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID no PubChem 111677787 sid 'rosmarinic acid' 'matching entry' bmse000648 1 no PubChem 5281792 cid 'rosmarinic acid' 'matching entry' bmse000648 1 no PubChem 12672 sid 'rosmarinic acid' 'matching entry' bmse000648 1 no PubChem 50139366 sid 'rosmarinic acid' 'matching entry' bmse000648 1 no PubChem 24878185 sid 'rosmarinic acid' 'matching entry' bmse000648 1 no 'CAS Registry' 20283-92-5 'registry number' 'rosmarinic acid' 'matching entry' bmse000648 1 no Sigma-Aldrich 536954_ALDRICH ? 'rosmarinic acid' 'matching entry' bmse000648 1 no ChEBI CHEBI:50371 ? 'rosmarinic acid' 'matching entry' bmse000648 1 no KEGG C10489 'compound ID' 'rosmarinic acid' 'matching entry' bmse000648 1 yes MMCD cq_01188 ? 'rosmarinic acid' 'matching entry' bmse000648 1 yes MDL MFCD00017740 ? 'rosmarinic acid' 'matching entry' bmse000648 1 stop_ loop_ _Chem_comp_citation.Citation_ID _Chem_comp_citation.Citation_label _Chem_comp_citation.Entry_ID _Chem_comp_citation.Comp_ID 1 $citation_1 bmse000648 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000648 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'rosmarinic acid' 'natural abundance' 1 $rosmarinic-acid Solute Saturated 1 Sigma 'rosmarinic acid' n/a bmse000648 1 2 methanol '100% deuterated' 1 ? Solvent 100 % ? ? ? bmse000648 1 3 TMS ? 1 ? Reference 10 mM ? ? ? bmse000648 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID bmse000648 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH n/a pH bmse000648 1 temperature 298 K bmse000648 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000648 _Software.ID 1 _Software.Name NMRPipe loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax' bmse000648 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000648 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000648 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000648 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000648 2 Processing bmse000648 2 'Data analysis' bmse000648 2 'Peak picking' bmse000648 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000648 _Software.ID 3 _Software.Name NMRDraw _Software.Version 2.3 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax' bmse000648 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000648 3 'Peak picking' bmse000648 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000648 _Software.ID 4 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000648 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000648 4 'Peak picking' bmse000648 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DMX_400 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_400 _NMR_spectrometer.Entry_ID bmse000648 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 400 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000648 _Experiment_list.ID 1 loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1D 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000648 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000648 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000648 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000648 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000648 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000648 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000648 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000648 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 1H text/directory nmr/set01/ 'NMR experiment directory' bmse000648 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000648 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000648 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000648 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000648 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000648 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000648 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000648 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000648 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000648 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000648 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000648 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000648 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000648 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000648 1 8 HH_COSY.png image/png nmr/set01/spectra 'Spectral image' bmse000648 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference _Chem_shift_reference.Entry_ID bmse000648 _Chem_shift_reference.ID 1 loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TMS 'methyl protons' ppm 0.00 internal direct 1.000000000 bmse000648 1 C 13 TMS 'methyl protons' ppm 0.00 ? indirect 1.000000000 bmse000648 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts _Assigned_chem_shift_list.Entry_ID bmse000648 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '1D 1H' 1 $sample_1 bmse000648 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000648 1 3 '1D 13C' 1 $sample_1 bmse000648 1 4 '1D DEPT90' 1 $sample_1 bmse000648 1 5 '1D DEPT135' 1 $sample_1 bmse000648 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000648 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000648 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000648 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_2 bmse000648 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C9 C 13 38.199 1 C9 bmse000648 1 2 1 1 1 C16 C 13 74.894 1 C10 bmse000648 1 3 1 1 1 C11 C 13 129.539 4 C11 bmse000648 1 4 1 1 1 C8 C 13 117.874 4 C12 bmse000648 1 5 1 1 1 C2 C 13 123.480 4 C13 bmse000648 1 6 1 1 1 C18 C 13 173.791 1 C14 bmse000648 1 7 1 1 1 C15 C 13 150.033 4 C15 bmse000648 1 8 1 1 1 C5 C 13 116.793 4 C16 bmse000648 1 9 1 1 1 C13 C 13 147.099 4 C17 bmse000648 1 10 1 1 1 C17 C 13 168.764 1 C18 bmse000648 1 11 1 1 1 C10 C 13 130.943 4 C19 bmse000648 1 12 1 1 1 C6 C 13 114.685 1 C20 bmse000648 1 13 1 1 1 C3 C 13 148.047 1 C21 bmse000648 1 14 1 1 1 C7 C 13 115.506 4 C22 bmse000648 1 15 1 1 1 C1 C 13 122.108 4 C23 bmse000648 1 16 1 1 1 C14 C 13 146.450 4 C24 bmse000648 1 17 1 1 1 C4 C 13 116.591 4 C25 bmse000648 1 18 1 1 1 C12 C 13 145.575 4 C26 bmse000648 1 19 1 1 1 H35 H 1 3.054 1 H27 bmse000648 1 20 1 1 1 H36 H 1 3.054 1 H28 bmse000648 1 21 1 1 1 H37 H 1 5.190 1 H29 bmse000648 1 22 1 1 1 H34 H 1 7.043 4 H30 bmse000648 1 23 1 1 1 H28 H 1 6.770 4 H31 bmse000648 1 24 1 1 1 H31 H 1 6.770 4 H32 bmse000648 1 25 1 1 1 H32 H 1 6.264 1 H33 bmse000648 1 26 1 1 1 H29 H 1 7.552 1 H34 bmse000648 1 27 1 1 1 H33 H 1 6.770 4 H35 bmse000648 1 28 1 1 1 H27 H 1 6.701 4 H36 bmse000648 1 29 1 1 1 H30 H 1 6.701 4 H37 bmse000648 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 3 bmse000648 1 1 11 bmse000648 1 2 4 bmse000648 1 2 14 bmse000648 1 3 5 bmse000648 1 3 15 bmse000648 1 4 7 bmse000648 1 4 9 bmse000648 1 4 16 bmse000648 1 4 18 bmse000648 1 5 8 bmse000648 1 5 17 bmse000648 1 6 22 bmse000648 1 6 27 bmse000648 1 7 23 bmse000648 1 7 28 bmse000648 1 8 24 bmse000648 1 8 29 bmse000648 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_1H _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H _Spectral_peak_list.Entry_ID bmse000648 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 4807.69230769231 bmse000648 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000648 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000648 1 2 bmse000648 1 3 bmse000648 1 4 bmse000648 1 5 bmse000648 1 6 bmse000648 1 7 bmse000648 1 8 bmse000648 1 9 bmse000648 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 1 integration bmse000648 1 2 1 integration bmse000648 1 3 1 integration bmse000648 1 4 2 integration bmse000648 1 5 1 integration bmse000648 1 6 1 integration bmse000648 1 7 1 integration bmse000648 1 8 1 integration bmse000648 1 9 2 integration bmse000648 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 7.553 d bmse000648 1 2 1 7.044 d bmse000648 1 3 1 6.950 dd bmse000648 1 4 1 6.771 m bmse000648 1 5 1 6.702 d bmse000648 1 6 1 6.614 dd bmse000648 1 7 1 6.265 d bmse000648 1 8 1 5.191 q bmse000648 1 9 1 3.055 m bmse000648 1 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 7.553 1 1 1 H29 bmse000648 1 2 1 7.044 1 1 1 H34 bmse000648 1 2 1 7.044 1 1 1 H33 bmse000648 1 3 1 6.950 1 1 1 H28 bmse000648 1 3 1 6.950 1 1 1 H27 bmse000648 1 4 1 6.771 1 1 1 H34 bmse000648 1 4 1 6.771 1 1 1 H28 bmse000648 1 4 1 6.771 1 1 1 H31 bmse000648 1 4 1 6.771 1 1 1 H33 bmse000648 1 4 1 6.771 1 1 1 H27 bmse000648 1 4 1 6.771 1 1 1 H30 bmse000648 1 5 1 6.702 1 1 1 H34 bmse000648 1 5 1 6.702 1 1 1 H28 bmse000648 1 5 1 6.702 1 1 1 H31 bmse000648 1 5 1 6.702 1 1 1 H33 bmse000648 1 5 1 6.702 1 1 1 H27 bmse000648 1 5 1 6.702 1 1 1 H30 bmse000648 1 6 1 6.614 1 1 1 H34 bmse000648 1 6 1 6.614 1 1 1 H28 bmse000648 1 6 1 6.614 1 1 1 H31 bmse000648 1 6 1 6.614 1 1 1 H33 bmse000648 1 6 1 6.614 1 1 1 H27 bmse000648 1 6 1 6.614 1 1 1 H30 bmse000648 1 7 1 6.265 1 1 1 H32 bmse000648 1 8 1 5.191 1 1 1 H37 bmse000648 1 9 1 3.055 1 1 1 H35 bmse000648 1 9 1 3.055 1 1 1 H36 bmse000648 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000648 1 2 bmse000648 1 3 bmse000648 1 4 bmse000648 1 5 bmse000648 1 6 bmse000648 1 7 bmse000648 1 8 bmse000648 1 9 bmse000648 1 10 bmse000648 1 11 bmse000648 1 12 bmse000648 1 13 bmse000648 1 14 bmse000648 1 15 bmse000648 1 16 bmse000648 1 17 bmse000648 1 18 bmse000648 1 19 bmse000648 1 20 bmse000648 1 21 bmse000648 1 22 bmse000648 1 23 bmse000648 1 24 bmse000648 1 25 bmse000648 1 26 bmse000648 1 27 bmse000648 1 28 bmse000648 1 29 bmse000648 1 30 bmse000648 1 31 bmse000648 1 32 bmse000648 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 70.071 Height bmse000648 1 2 74.865 Height bmse000648 1 3 86.857 Height bmse000648 1 4 101.071 Height bmse000648 1 5 43.766 Height bmse000648 1 6 44.370 Height bmse000648 1 7 55.716 Height bmse000648 1 8 55.885 Height bmse000648 1 9 89.323 Height bmse000648 1 10 76.049 Height bmse000648 1 11 91.290 Height bmse000648 1 12 100.214 Height bmse000648 1 13 64.472 Height bmse000648 1 14 99.120 Height bmse000648 1 15 58.468 Height bmse000648 1 16 60.761 Height bmse000648 1 17 41.836 Height bmse000648 1 18 41.985 Height bmse000648 1 19 85.233 Height bmse000648 1 20 81.544 Height bmse000648 1 21 33.959 Height bmse000648 1 22 41.070 Height bmse000648 1 23 45.015 Height bmse000648 1 24 38.577 Height bmse000648 1 25 21.099 Height bmse000648 1 26 24.216 Height bmse000648 1 27 46.691 Height bmse000648 1 28 45.624 Height bmse000648 1 29 44.313 Height bmse000648 1 30 44.469 Height bmse000648 1 31 24.577 Height bmse000648 1 32 22.801 Height bmse000648 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 7.573 bmse000648 1 2 1 7.533 bmse000648 1 3 1 7.047 bmse000648 1 4 1 7.042 bmse000648 1 5 1 6.964 bmse000648 1 6 1 6.960 bmse000648 1 7 1 6.944 bmse000648 1 8 1 6.939 bmse000648 1 9 1 6.789 bmse000648 1 10 1 6.769 bmse000648 1 11 1 6.756 bmse000648 1 12 1 6.751 bmse000648 1 13 1 6.711 bmse000648 1 14 1 6.691 bmse000648 1 15 1 6.627 bmse000648 1 16 1 6.622 bmse000648 1 17 1 6.607 bmse000648 1 18 1 6.602 bmse000648 1 19 1 6.287 bmse000648 1 20 1 6.248 bmse000648 1 21 1 5.205 bmse000648 1 22 1 5.195 bmse000648 1 23 1 5.185 bmse000648 1 24 1 5.174 bmse000648 1 25 1 3.123 bmse000648 1 26 1 3.112 bmse000648 1 27 1 3.087 bmse000648 1 28 1 3.077 bmse000648 1 29 1 3.038 bmse000648 1 30 1 3.017 bmse000648 1 31 1 3.001 bmse000648 1 32 1 2.981 bmse000648 1 stop_ save_ save_spectral_peak_13C _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_13C _Spectral_peak_list.Entry_ID bmse000648 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 24038.4615384615 bmse000648 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000648 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000648 2 2 bmse000648 2 3 bmse000648 2 4 bmse000648 2 5 bmse000648 2 6 bmse000648 2 7 bmse000648 2 8 bmse000648 2 9 bmse000648 2 10 bmse000648 2 11 bmse000648 2 12 bmse000648 2 13 bmse000648 2 14 bmse000648 2 15 bmse000648 2 16 bmse000648 2 17 bmse000648 2 18 bmse000648 2 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 173.627 s bmse000648 2 2 1 168.600 s bmse000648 2 3 1 149.869 s bmse000648 2 4 1 147.883 s bmse000648 2 5 1 146.935 s bmse000648 2 6 1 146.286 s bmse000648 2 7 1 145.411 s bmse000648 2 8 1 129.375 s bmse000648 2 9 1 127.779 s bmse000648 2 10 1 123.316 s bmse000648 2 11 1 121.944 s bmse000648 2 12 1 117.710 s bmse000648 2 13 1 116.629 s bmse000648 2 14 1 116.427 s bmse000648 2 15 1 115.342 s bmse000648 2 16 1 114.521 s bmse000648 2 17 1 74.730 s bmse000648 2 18 1 38.035 s bmse000648 2 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 173.627 1 1 1 C18 bmse000648 2 2 1 168.600 1 1 1 C17 bmse000648 2 3 1 149.869 1 1 1 C15 bmse000648 2 3 1 149.869 1 1 1 C13 bmse000648 2 3 1 149.869 1 1 1 C14 bmse000648 2 3 1 149.869 1 1 1 C12 bmse000648 2 4 1 147.883 1 1 1 C3 bmse000648 2 5 1 146.935 1 1 1 C15 bmse000648 2 5 1 146.935 1 1 1 C13 bmse000648 2 5 1 146.935 1 1 1 C14 bmse000648 2 5 1 146.935 1 1 1 C12 bmse000648 2 6 1 146.286 1 1 1 C15 bmse000648 2 6 1 146.286 1 1 1 C13 bmse000648 2 6 1 146.286 1 1 1 C14 bmse000648 2 6 1 146.286 1 1 1 C12 bmse000648 2 7 1 145.411 1 1 1 C15 bmse000648 2 7 1 145.411 1 1 1 C13 bmse000648 2 7 1 145.411 1 1 1 C14 bmse000648 2 7 1 145.411 1 1 1 C12 bmse000648 2 8 1 129.375 1 1 1 C11 bmse000648 2 8 1 129.375 1 1 1 C10 bmse000648 2 9 1 127.779 1 1 1 C11 bmse000648 2 9 1 127.779 1 1 1 C10 bmse000648 2 10 1 123.316 1 1 1 C2 bmse000648 2 10 1 123.316 1 1 1 C1 bmse000648 2 11 1 121.944 1 1 1 C2 bmse000648 2 11 1 121.944 1 1 1 C1 bmse000648 2 12 1 117.710 1 1 1 C8 bmse000648 2 12 1 117.710 1 1 1 C7 bmse000648 2 13 1 116.629 1 1 1 C5 bmse000648 2 13 1 116.629 1 1 1 C4 bmse000648 2 14 1 116.427 1 1 1 C5 bmse000648 2 14 1 116.427 1 1 1 C4 bmse000648 2 15 1 115.342 1 1 1 C8 bmse000648 2 15 1 115.342 1 1 1 C7 bmse000648 2 16 1 114.521 1 1 1 C6 bmse000648 2 17 1 74.730 1 1 1 C16 bmse000648 2 18 1 38.035 1 1 1 C9 bmse000648 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000648 2 2 bmse000648 2 3 bmse000648 2 4 bmse000648 2 5 bmse000648 2 6 bmse000648 2 7 bmse000648 2 8 bmse000648 2 9 bmse000648 2 10 bmse000648 2 11 bmse000648 2 12 bmse000648 2 13 bmse000648 2 14 bmse000648 2 15 bmse000648 2 16 bmse000648 2 17 bmse000648 2 18 bmse000648 2 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 7.848 Height bmse000648 2 2 13.679 Height bmse000648 2 3 7.754 Height bmse000648 2 4 15.219 Height bmse000648 2 5 8.094 Height bmse000648 2 6 8.337 Height bmse000648 2 7 7.923 Height bmse000648 2 8 17.077 Height bmse000648 2 9 14.851 Height bmse000648 2 10 22.338 Height bmse000648 2 11 24.642 Height bmse000648 2 12 20.383 Height bmse000648 2 13 20.608 Height bmse000648 2 14 20.908 Height bmse000648 2 15 19.407 Height bmse000648 2 16 17.212 Height bmse000648 2 17 16.354 Height bmse000648 2 18 15.948 Height bmse000648 2 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 173.632 bmse000648 2 2 1 168.615 bmse000648 2 3 1 149.884 bmse000648 2 4 1 147.897 bmse000648 2 5 1 146.950 bmse000648 2 6 1 146.301 bmse000648 2 7 1 145.426 bmse000648 2 8 1 129.389 bmse000648 2 9 1 127.791 bmse000648 2 10 1 123.329 bmse000648 2 11 1 121.961 bmse000648 2 12 1 117.721 bmse000648 2 13 1 116.645 bmse000648 2 14 1 116.438 bmse000648 2 15 1 115.360 bmse000648 2 16 1 114.541 bmse000648 2 17 1 74.752 bmse000648 2 18 1 38.062 bmse000648 2 stop_ save_ save_spectral_peak_DEPT_90 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_90 _Spectral_peak_list.Entry_ID bmse000648 _Spectral_peak_list.ID 3 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 24038.4615384615 bmse000648 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000648 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000648 3 2 bmse000648 3 3 bmse000648 3 4 bmse000648 3 5 bmse000648 3 6 bmse000648 3 7 bmse000648 3 8 bmse000648 3 9 bmse000648 3 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 147.885 s bmse000648 3 2 1 123.315 s bmse000648 3 3 1 121.944 s bmse000648 3 4 1 117.709 s bmse000648 3 5 1 116.628 s bmse000648 3 6 1 116.426 s bmse000648 3 7 1 115.342 s bmse000648 3 8 1 114.518 s bmse000648 3 9 1 74.730 s bmse000648 3 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 147.885 1 1 1 C3 bmse000648 3 2 1 123.315 1 1 1 C2 bmse000648 3 2 1 123.315 1 1 1 C1 bmse000648 3 3 1 121.944 1 1 1 C2 bmse000648 3 3 1 121.944 1 1 1 C1 bmse000648 3 4 1 117.709 1 1 1 C8 bmse000648 3 4 1 117.709 1 1 1 C7 bmse000648 3 5 1 116.628 1 1 1 C5 bmse000648 3 5 1 116.628 1 1 1 C4 bmse000648 3 6 1 116.426 1 1 1 C5 bmse000648 3 6 1 116.426 1 1 1 C4 bmse000648 3 7 1 115.342 1 1 1 C8 bmse000648 3 7 1 115.342 1 1 1 C7 bmse000648 3 8 1 114.518 1 1 1 C6 bmse000648 3 9 1 74.730 1 1 1 C16 bmse000648 3 stop_ save_ save_spectral_peak_DEPT_135 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_135 _Spectral_peak_list.Entry_ID bmse000648 _Spectral_peak_list.ID 4 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 5 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 24038.4615384615 bmse000648 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000648 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000648 4 2 bmse000648 4 3 bmse000648 4 4 bmse000648 4 5 bmse000648 4 6 bmse000648 4 7 bmse000648 4 8 bmse000648 4 9 bmse000648 4 10 bmse000648 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Phase_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 147.887 positive s bmse000648 4 2 1 123.317 positive s bmse000648 4 3 1 121.946 positive s bmse000648 4 4 1 117.711 positive s bmse000648 4 5 1 116.630 positive s bmse000648 4 6 1 116.428 positive s bmse000648 4 7 1 115.344 positive s bmse000648 4 8 1 114.520 positive s bmse000648 4 9 1 74.732 positive s bmse000648 4 10 1 38.035 negative s bmse000648 4 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 147.887 1 1 1 C3 bmse000648 4 2 1 123.317 1 1 1 C2 bmse000648 4 2 1 123.317 1 1 1 C1 bmse000648 4 3 1 121.946 1 1 1 C2 bmse000648 4 3 1 121.946 1 1 1 C1 bmse000648 4 4 1 117.711 1 1 1 C8 bmse000648 4 4 1 117.711 1 1 1 C7 bmse000648 4 5 1 116.630 1 1 1 C5 bmse000648 4 5 1 116.630 1 1 1 C4 bmse000648 4 6 1 116.428 1 1 1 C5 bmse000648 4 6 1 116.428 1 1 1 C4 bmse000648 4 7 1 115.344 1 1 1 C8 bmse000648 4 7 1 115.344 1 1 1 C7 bmse000648 4 8 1 114.520 1 1 1 C6 bmse000648 4 9 1 74.732 1 1 1 C16 bmse000648 4 10 1 38.035 1 1 1 C9 bmse000648 4 stop_ save_ save_spectral_peak_1H_13C_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_13C_HSQC _Spectral_peak_list.Entry_ID bmse000648 _Spectral_peak_list.ID 5 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 4807.69230769231 bmse000648 5 2 C 13 'Full C' 17961.383026493 bmse000648 5 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000648 5 3 $software_3 bmse000648 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000648 5 2 bmse000648 5 3 bmse000648 5 4 bmse000648 5 5 bmse000648 5 6 bmse000648 5 7 bmse000648 5 8 bmse000648 5 9 bmse000648 5 10 bmse000648 5 11 bmse000648 5 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 7.553 bmse000648 5 1 2 147.834 bmse000648 5 2 1 6.950 bmse000648 5 2 2 123.408 bmse000648 5 3 1 6.614 bmse000648 5 3 2 121.997 bmse000648 5 4 1 6.753 bmse000648 5 4 2 117.722 bmse000648 5 5 1 6.778 bmse000648 5 5 2 116.635 bmse000648 5 6 1 6.701 bmse000648 5 6 2 116.454 bmse000648 5 7 1 7.043 bmse000648 5 7 2 115.414 bmse000648 5 8 1 6.267 bmse000648 5 8 2 114.507 bmse000648 5 9 1 5.190 bmse000648 5 9 2 74.662 bmse000648 5 10 1 3.015 bmse000648 5 10 2 38.049 bmse000648 5 11 1 3.082 bmse000648 5 11 2 37.994 bmse000648 5 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 7.553 1 1 1 H29 ? bmse000648 5 1 2 147.834 1 1 1 C3 'Long range coupling with peak(s) to c 20' bmse000648 5 2 1 6.950 1 1 1 H28 ? bmse000648 5 2 1 6.950 1 1 1 H27 ? bmse000648 5 2 2 123.408 1 1 1 C2 ? bmse000648 5 2 2 123.408 1 1 1 C1 ? bmse000648 5 3 1 6.614 1 1 1 H28 ? bmse000648 5 3 1 6.614 1 1 1 H27 ? bmse000648 5 3 2 121.997 1 1 1 C2 ? bmse000648 5 3 2 121.997 1 1 1 C1 ? bmse000648 5 4 1 6.753 1 1 1 H34 ? bmse000648 5 4 1 6.753 1 1 1 H33 ? bmse000648 5 4 2 117.722 1 1 1 C8 ? bmse000648 5 4 2 117.722 1 1 1 C7 ? bmse000648 5 5 1 6.778 1 1 1 H31 ? bmse000648 5 5 1 6.778 1 1 1 H30 ? bmse000648 5 5 2 116.635 1 1 1 C5 'Long range coupling with peak(s) to c 23, 13' bmse000648 5 5 2 116.635 1 1 1 C4 'Long range coupling with peak(s) to c 23, 13' bmse000648 5 6 1 6.701 1 1 1 H31 ? bmse000648 5 6 1 6.701 1 1 1 H30 ? bmse000648 5 6 2 116.454 1 1 1 C5 ? bmse000648 5 6 2 116.454 1 1 1 C4 ? bmse000648 5 7 1 7.043 1 1 1 H34 ? bmse000648 5 7 1 7.043 1 1 1 H33 ? bmse000648 5 7 2 115.414 1 1 1 C8 ? bmse000648 5 7 2 115.414 1 1 1 C7 ? bmse000648 5 8 1 6.267 1 1 1 H32 ? bmse000648 5 8 2 114.507 1 1 1 C6 ? bmse000648 5 9 1 5.190 1 1 1 H37 ? bmse000648 5 9 2 74.662 1 1 1 C16 ? bmse000648 5 10 1 3.015 1 1 1 H35 ? bmse000648 5 10 1 3.015 1 1 1 H36 ? bmse000648 5 10 2 38.049 1 1 1 C9 ? bmse000648 5 11 1 3.082 1 1 1 H35 ? bmse000648 5 11 1 3.082 1 1 1 H36 ? bmse000648 5 11 2 37.994 1 1 1 C9 ? bmse000648 5 stop_ save_